1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine

C21H26FN3O3 — CID 111681804

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc2c(c1)OCCCO2)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C21H26FN3O3/c1-15(28-18-6-3-5-17(22)12-18)13-24-21(23-2)25-14-16-7-8-19-20(11-16)27-10-4-9-26-19/h3,5-8,11-12,15H,4,9-10,13-14H2,1-2H3,(H2,23,24,25)
InChIKeyFSESRTCBMNYKMH-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.12
Rot. Bonds6

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine (PubChem CID 111681804) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
PubChem CID111681804
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc2c(c1)OCCCO2)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C21H26FN3O3/c1-15(28-18-6-3-5-17(22)12-18)13-24-21(23-2)25-14-16-7-8-19-20(11-16)27-10-4-9-26-19/h3,5-8,11-12,15H,4,9-10,13-14H2,1-2H3,(H2,23,24,25)
InChIKeyFSESRTCBMNYKMH-UHFFFAOYSA-N
XLogP3.12
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111678580
1-[2-(3-fluorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140
1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492793
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681899
1-[2-(3-fluorophenoxy)propyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111681528
1-[(3-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111681534
1-[(4-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681671
N-ethyl-3-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111680908
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111681188
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111639408
methyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111681647
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111502904

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine (CID 111681804) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine is C/N=C(/NCc1ccc2c(c1)OCCCO2)NCC(C)Oc1cccc(F)c1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine?
The InChIKey is FSESRTCBMNYKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-15(28-18-6-3-5-17(22)12-18)13-24-21(23-2)25-14-16-7-8-19-20(11-16)27-10-4-9-26-19/h3,5-8,11-12,15H,4,9-10,13-14H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine has a molecular weight of 387.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111681804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).